N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 793064
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N[C@@H](c2cc(OC)ccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@@H](c1cccc(c1)OC)C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-9-20-11-16(13(3)19-20)17(21)18-12(2)14-7-6-8-15(10-14)22-4/h6-8,10-12H,5,9H2,1-4H3,(H,18,21)/t12-/m1/s1
• InChIKey: GONXAIOBSLBTFW-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4693644
• LogD (pH = 7.4): 2.4694977
• Log P: 2.4694996
• 摩尔折射率: 98.2952 cm^3
• 极化性: 32.971584 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6